CID 507731

Benzyl n-[(1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl(1-piperidylsulfonyl)amino]propyl]carbamate

Structural Information

Molecular Formula
C27H39N3O5S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)O)S(=O)(=O)N3CCCCC3
InChI
InChI=1S/C27H39N3O5S/c1-22(2)19-30(36(33,34)29-16-10-5-11-17-29)20-26(31)25(18-23-12-6-3-7-13-23)28-27(32)35-21-24-14-8-4-9-15-24/h3-4,6-9,12-15,22,25-26,31H,5,10-11,16-21H2,1-2H3,(H,28,32)/t25-,26+/m0/s1
InChIKey
UWHCRKAKOWYWSL-IZZNHLLZSA-N
Compound name
benzyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl(piperidin-1-ylsulfonyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

517.26105 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.26833 220.5
[M+Na]+ 540.25027 216.4
[M-H]- 516.25377 225.2
[M+NH4]+ 535.29487 222.8
[M+K]+ 556.22421 214.0
[M+H-H2O]+ 500.25831 209.6
[M+HCOO]- 562.25925 228.1
[M+CH3COO]- 576.27490 245.1
[M+Na-2H]- 538.23572 218.1
[M]+ 517.26050 219.7
[M]- 517.26160 219.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.